{"id":83064,"date":"2018-03-10T00:07:07","date_gmt":"2018-03-10T00:07:07","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/utilizacio-i-desenvolupament-metodologic-daeines-basades-en-la-dinamica-molecular-aplciades-a-laestudi\/"},"modified":"2018-03-10T00:07:07","modified_gmt":"2018-03-10T00:07:07","slug":"utilizacio-i-desenvolupament-metodologic-daeines-basades-en-la-dinamica-molecular-aplciades-a-laestudi","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/quimica\/utilizacio-i-desenvolupament-metodologic-daeines-basades-en-la-dinamica-molecular-aplciades-a-laestudi\/","title":{"rendered":"Utilizacio i desenvolupament metodologic d\u00c2\u00bfeines basades en la dinamica molecular aplciades a l\u00c2\u00bfestudi"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Jose Canto Silva <\/strong><\/h2>\n<p>El estudio presentado utiliza los metodos de la din\u00e1mica molecular para la caracterizacion del espacio conformacional de peptidos y propone cambios en el tratamiento de la informaci\u00f3n que se obtiene.  las metodolog\u00edas utilizadas son trayectorias de din\u00e1mica molecular y su implementaci\u00f3n en el templado simulado iterativo (iterative simulated annealing) para la exploraci\u00f3n del espacio conformacional, metodos de analisis estadistico no parametrico y tecnicas de analisis multivariante de clasificacion jerarquica.  el m\u00e9todo de las perturbaciones (fep window-grouth) de la din\u00e1mica molecular se utiliza para el c\u00e1lculo de la energia libre relativa de solvataci\u00f3n.  en el estudio se tratan cinco sistemas diferentes:  a) la mentencefalina, sobre la cual se realizan tres estudios independientes:  a.1)iterative simulated annealing  a.2)generacion aleatoria de estructuras  a.3)trayectoria de dinamica molecular.  en el simulated annealing se proponen cambios en el tratamiento de la informacion obtenida (control y criterio de completitud, graficos de accesibilidad) y una nueva forma de realizar el analisis de clusters o conglomerados (single-link automatizado). La comparaci\u00f3n con los resultados del proceso aleatorio y de la trayectoria de dinamica molecular permiten establecer la bondad de las modificaciones efectuadas y validar, de forma general, el simulated annealing como metodo.  b) los p\u00e9ptidos de secuencia fwrgdlvfdfqv(12 residuos) y avyyctrgyhssly (15 residuos). El primero corresponde aun fragmento de la proteina vp3 de la capside del virus de la hepatitis a y el segundo a un fragmento de la zona variable de la cadena pesada del anti-idiotipo que imita el epitopo del determinante a del antigeno de superficie del virus de la hepatitis b. Sobre los dos se realiza una exploracion del espacio conformacional de baja energia con la tecnica del iterative simulated annealing y se comparan los resultados del analisis del cluster tradic<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Utilizacio i desenvolupament metodologic d\u00c2\u00bfeines basades en la dinamica molecular aplciades a l\u00c2\u00bfestudi<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Utilizacio i desenvolupament metodologic d\u00c2\u00bfeines basades en la dinamica molecular aplciades a l\u00c2\u00bfestudi <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Jose Canto Silva <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Polit\u00e9cnica de catalunya<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 21\/01\/2000<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n<h3>Direcci\u00f3n y tribunal<\/h3>\n<ul>\n<li><strong>Director de la tesis<\/strong>\n<ul>\n<li>Juan  Jes\u00fas Perez Gonzalez<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: sebasti\u00e1n Mu\u00f1oz guerra <\/li>\n<li>n\u00faria Boada centeno (vocal)<\/li>\n<li>osorio Ibon alkorta (vocal)<\/li>\n<li>ernest Giralt lledo (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Jose Canto Silva El estudio presentado utiliza los metodos de la din\u00e1mica molecular para la caracterizacion del [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"site-sidebar-layout":"default","site-content-layout":"","ast-site-content-layout":"","site-content-style":"default","site-sidebar-style":"default","ast-global-header-display":"","ast-banner-title-visibility":"","ast-main-header-display":"","ast-hfb-above-header-display":"","ast-hfb-below-header-display":"","ast-hfb-mobile-header-display":"","site-post-title":"","ast-breadcrumbs-content":"","ast-featured-img":"","footer-sml-layout":"","theme-transparent-header-meta":"","adv-header-id-meta":"","stick-header-meta":"","header-above-stick-meta":"","header-main-stick-meta":"","header-below-stick-meta":"","astra-migrate-meta-layouts":"default","ast-page-background-enabled":"default","ast-page-background-meta":{"desktop":{"background-color":"var(--ast-global-color-4)","background-image":"","background-repeat":"repeat","background-position":"center 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